# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ***la0.1sr0.9mo5o8 ***' _shelx_refln_list_code 4 _shelx_F_calc_maximum 655.93 _exptl_crystal_F_000 1290.64 _reflns_d_resolution_high 0.5900 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.5879 _cell_length_b 9.1041 _cell_length_c 9.9342 _cell_angle_alpha 90.000 _cell_angle_beta 109.228 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 382.88 471.84 22.51 o 2 0 0 17846.87 17998.54 497.81 o 3 0 0 7857.07 8272.63 255.96 o 4 0 0 137.78 200.60 64.31 o 5 0 0 248058.34 257460.27 8987.82 o 6 0 0 2464.26 2440.08 122.77 o 7 0 0 1713.92 1711.24 177.05 o 8 0 0 18437.70 18577.76 848.15 o 9 0 0 24767.71 25895.68 1458.60 o 10 0 0 26172.78 27581.56 2088.34 o 11 0 0 25242.46 26710.57 2578.82 o 12 0 0 2163.76 2087.20 506.65 o 1 1 0 7.73 22.96 6.59 o 2 1 0 20.25 84.98 22.42 o 3 1 0 78.84 90.47 22.40 o 4 1 0 395.16 369.06 32.83 o 5 1 0 1588.49 1644.49 76.13 o 6 1 0 394.04 473.52 68.68 o 7 1 0 19.54 94.50 69.24 o 8 1 0 110.21 85.16 82.78 o 9 1 0 1602.91 1714.77 172.83 o 10 1 0 1045.14 1009.14 172.24 o 11 1 0 1177.15 870.80 215.26 o 12 1 0 0.00 -29.51 200.33 o 0 2 0 20194.19 20867.80 458.94 o 1 2 0 2259.09 2287.56 39.43 o 2 2 0 9570.40 9036.77 145.55 o 3 2 0 7704.71 7573.21 148.30 o 4 2 0 7728.73 7846.22 157.05 o 5 2 0 1644.25 1723.75 66.92 o 6 2 0 10623.54 10627.32 284.80 o 7 2 0 1692.97 1767.73 185.90 o 8 2 0 10234.28 10063.94 409.51 o 9 2 0 2077.45 2435.47 192.52 o 10 2 0 3073.94 2711.33 253.04 o 11 2 0 656.57 598.89 201.06 o 12 2 0 993.57 411.58 267.95 o 1 3 0 346.74 376.98 25.58 o 2 3 0 179.49 225.15 17.67 o 3 3 0 167.93 230.69 21.77 o 4 3 0 254.14 239.06 29.67 o 5 3 0 1497.06 1575.60 61.80 o 6 3 0 185.16 159.80 46.77 o 7 3 0 64.80 163.26 70.31 o 8 3 0 0.16 259.04 164.61 o 9 3 0 1597.29 1585.09 190.53 o 10 3 0 1517.11 1436.28 203.94 o 11 3 0 1015.30 1018.54 244.20 o 0 4 0 84494.91 80034.84 1650.03 o 1 4 0 3752.01 3736.88 67.85 o 2 4 0 11747.28 11453.42 178.38 o 3 4 0 1070.28 1059.90 40.01 o 4 4 0 37120.54 36713.13 921.13 o 5 4 0 104632.09 105162.10 3761.20 o 6 4 0 48370.76 48499.02 1117.29 o 7 4 0 487.66 407.89 77.71 o 8 4 0 1184.82 1102.43 127.56 o 9 4 0 5488.13 6103.95 367.07 o 10 4 0 29464.21 30602.38 1790.37 o 11 4 0 9417.19 8392.75 805.83 o 1 5 0 493.16 527.73 18.28 o 2 5 0 38.89 57.88 14.38 o 3 5 0 1092.07 1221.41 38.35 o 4 5 0 151.56 152.99 26.70 o 5 5 0 2058.05 2092.07 88.85 o 6 5 0 238.10 268.10 62.57 o 7 5 0 26.18 173.07 73.11 o 8 5 0 115.50 -21.41 81.39 o 9 5 0 625.96 630.80 127.97 o 10 5 0 487.72 255.31 184.26 o 11 5 0 557.01 6.76 325.22 o 0 6 0 2039.34 2181.03 95.41 o 1 6 0 1854.70 1903.05 50.27 o 2 6 0 15569.63 16006.73 299.92 o 3 6 0 526.01 551.90 35.82 o 4 6 0 17715.78 17897.08 388.89 o 5 6 0 5616.34 5722.99 204.24 o 6 6 0 2072.24 2067.48 124.53 o 7 6 0 1034.11 925.84 110.04 o 8 6 0 275.39 209.96 98.93 o 9 6 0 52.46 86.44 142.14 o 10 6 0 5028.56 4124.77 600.75 o 11 6 0 1220.11 796.50 395.69 o 1 7 0 30.04 28.34 27.67 o 2 7 0 252.71 243.28 35.25 o 3 7 0 213.56 219.59 31.16 o 4 7 0 1.09 -10.25 29.82 o 5 7 0 3148.49 2824.82 160.40 o 6 7 0 0.18 30.73 47.56 o 7 7 0 832.17 776.33 87.78 o 8 7 0 46.82 -88.35 111.48 o 9 7 0 322.53 349.09 351.84 o 10 7 0 1048.56 516.68 291.13 o 0 8 0 297674.09 309141.13 7948.06 o 1 8 0 400.77 489.00 39.18 o 2 8 0 7931.83 8092.61 215.25 o 3 8 0 997.81 973.51 48.83 o 4 8 0 59.41 96.97 51.59 o 5 8 0 96870.42 101775.11 3016.88 o 6 8 0 1769.55 1757.44 215.57 o 7 8 0 900.53 886.21 151.91 o 8 8 0 8222.71 8078.10 712.55 o 9 8 0 13550.45 13988.87 1405.77 o 10 8 0 14625.51 13861.49 1733.70 o 1 9 0 263.65 227.86 40.49 o 2 9 0 161.96 156.26 36.46 o 3 9 0 6.52 -22.50 25.35 o 4 9 0 256.76 214.30 72.67 o 5 9 0 50.89 169.78 103.96 o 6 9 0 438.34 366.05 107.68 o 7 9 0 471.18 421.75 217.34 o 8 9 0 683.40 201.87 228.01 o 9 9 0 1437.66 1291.28 654.12 o 0 10 0 17241.81 16636.17 564.56 o 1 10 0 3401.07 3294.01 149.18 o 2 10 0 128.34 110.53 58.78 o 3 10 0 12121.33 12561.67 412.41 o 4 10 0 201.60 122.82 54.14 o 5 10 0 641.85 456.57 91.78 o 6 10 0 7220.05 7246.46 1046.72 o 7 10 0 1175.48 734.62 261.41 o 8 10 0 16669.72 17774.99 1910.04 o 9 10 0 2510.39 1998.53 729.18 o 1 11 0 1261.85 1180.76 115.37 o 2 11 0 278.32 285.28 93.08 o 3 11 0 868.44 688.79 83.81 o 4 11 0 7.73 65.73 89.05 o 5 11 0 288.49 167.17 91.25 o 6 11 0 8.38 -131.81 131.81 o 7 11 0 71.87 179.89 196.67 o 8 11 0 11.24 -67.29 264.06 o 0 12 0 25948.17 29104.25 1765.03 o 1 12 0 2358.28 2380.34 472.28 o 2 12 0 3321.62 3457.87 313.42 o 3 12 0 132.02 137.09 152.72 o 4 12 0 6051.41 6467.50 407.76 o 5 12 0 34397.46 36385.72 2122.68 o 6 12 0 19397.20 19933.52 1577.31 o 7 12 0 5.68 282.19 208.03 o 1 13 0 544.89 488.03 212.11 o 2 13 0 84.01 -2.53 141.03 o 3 13 0 1443.91 997.85 296.54 o 4 13 0 2.45 -112.84 164.64 o 5 13 0 873.71 592.57 370.21 o 6 13 0 82.03 357.81 265.91 o 0 14 0 34.28 223.42 405.90 o 1 14 0 3032.30 2244.44 337.95 o 2 14 0 6081.25 6422.06 747.92 o 3 14 0 2776.26 2850.69 483.02 o 4 14 0 8878.23 9429.74 1649.99 o 5 14 0 2903.96 1025.71 507.99 o 1 15 0 6.74 320.05 255.43 o 2 15 0 132.99 -293.88 305.60 o -12 1 1 624.98 571.95 236.22 o -11 1 1 8887.63 9780.93 688.51 o -10 1 1 13002.10 13145.94 610.73 o -9 1 1 2456.56 2463.21 205.63 o -8 1 1 579.48 508.91 100.30 o -7 1 1 709.61 767.20 79.55 o -6 1 1 60421.06 61095.20 1158.93 o -5 1 1 35634.78 34179.65 646.50 o -4 1 1 50677.18 49672.64 828.58 o -3 1 1 13461.35 12698.36 247.48 o -2 1 1 12734.65 11909.03 229.45 o -1 1 1 6266.06 5948.54 95.27 o 0 1 1 33690.80 33431.18 635.45 o 1 1 1 1319.84 1355.20 34.98 o 2 1 1 68651.06 69163.85 1295.67 o 3 1 1 3189.55 3253.46 77.19 o 4 1 1 16453.12 16465.58 308.56 o 5 1 1 70811.23 72231.00 1247.53 o 6 1 1 3031.84 2923.96 125.98 o 7 1 1 180.37 266.26 156.19 o 8 1 1 133.77 66.59 78.53 o 9 1 1 17.38 -22.20 113.25 o 10 1 1 21716.23 24426.88 1017.00 o 11 1 1 1496.44 1540.68 232.38 o -12 2 1 3201.39 2696.17 350.51 o -11 2 1 249.86 128.92 174.12 o -10 2 1 737.16 557.62 149.32 o -9 2 1 1019.06 1407.51 149.62 o -8 2 1 42789.69 42845.43 1319.76 o -7 2 1 1618.10 1736.08 111.43 o -6 2 1 1842.61 1859.04 84.48 o -5 2 1 693.42 773.16 46.39 o -4 2 1 0.63 47.60 21.96 o -3 2 1 131617.41 126866.66 2460.59 o -2 2 1 11768.70 10889.36 184.29 o -1 2 1 10058.75 9706.33 167.97 o 0 2 1 1797.77 1862.06 48.32 o 1 2 1 8594.68 8397.44 155.22 o 2 2 1 105773.95 106440.90 1560.45 o 3 2 1 53024.86 52301.05 864.58 o 4 2 1 1027.20 1052.35 58.98 o 5 2 1 3843.02 4013.77 125.47 o 6 2 1 9088.56 9252.43 251.02 o 7 2 1 12697.94 12923.04 390.24 o 8 2 1 26401.60 28437.80 1003.47 o 9 2 1 1475.18 1739.51 170.43 o 10 2 1 803.68 408.89 156.06 o 11 2 1 5145.00 5311.43 443.67 o -12 3 1 4087.10 3420.63 409.44 o -11 3 1 13340.29 14598.91 921.80 o -10 3 1 175.27 -12.98 140.42 o -9 3 1 6139.34 6531.39 325.61 o -8 3 1 7210.25 7193.45 312.59 o -7 3 1 106.22 104.14 66.12 o -6 3 1 1585.54 1558.04 84.69 o -5 3 1 19658.49 19253.12 389.35 o -4 3 1 1846.69 1731.23 53.80 o -3 3 1 734.80 701.64 31.49 o -2 3 1 31582.65 30390.21 575.25 o -1 3 1 18469.54 17850.62 298.07 o 0 3 1 176374.73 182360.69 2802.66 o 1 3 1 9083.85 8612.94 229.60 o 2 3 1 3178.45 3307.06 70.42 o 3 3 1 2299.92 2179.33 55.01 o 4 3 1 11359.47 11219.37 232.67 o 5 3 1 19469.21 19768.92 430.71 o 6 3 1 7256.13 6844.39 207.24 o 7 3 1 9667.29 10292.50 349.60 o 8 3 1 8831.62 9112.20 406.48 o 9 3 1 4467.42 4545.99 270.62 o 10 3 1 4068.64 3674.88 305.99 o 11 3 1 1422.65 1118.70 319.47 o -11 4 1 177.78 253.31 173.28 o -10 4 1 27.98 19.31 119.71 o -9 4 1 21.79 -65.25 98.39 o -8 4 1 123.81 129.14 83.96 o -7 4 1 1135.19 1027.00 95.90 o -6 4 1 355.61 306.72 48.56 o -5 4 1 1061.36 1064.34 58.76 o -4 4 1 273.38 268.09 30.32 o -3 4 1 21.72 32.28 19.02 o -2 4 1 1266.98 1274.51 40.34 o -1 4 1 853.00 882.48 26.95 o 0 4 1 943.12 949.89 37.97 o 1 4 1 540.09 548.68 24.50 o 2 4 1 83.34 139.77 36.88 o 3 4 1 295.95 309.40 25.32 o 4 4 1 23.35 23.75 27.92 o 5 4 1 215.80 130.32 45.72 o 6 4 1 44.87 27.65 50.85 o 7 4 1 105.02 127.01 74.07 o 8 4 1 356.58 302.44 107.71 o 9 4 1 89.65 -19.76 108.03 o 10 4 1 197.36 248.92 157.75 o 11 4 1 65.80 -25.88 268.06 o -11 5 1 14240.82 14600.85 1663.52 o -10 5 1 75.54 178.67 131.63 o -9 5 1 4998.14 5313.51 343.96 o -8 5 1 16901.70 17385.49 829.48 o -7 5 1 188.40 160.03 57.46 o -6 5 1 1965.89 1891.18 124.61 o -5 5 1 28352.73 28612.80 584.73 o -4 5 1 763.98 799.25 42.64 o -3 5 1 13450.95 13302.50 234.60 o -2 5 1 24715.11 23991.35 445.17 o -1 5 1 11936.74 11872.36 189.09 o 0 5 1 178795.17 185820.66 2959.13 o 1 5 1 10695.81 10517.18 168.88 o 2 5 1 1578.06 1535.25 66.71 o 3 5 1 3847.81 3761.28 87.02 o 4 5 1 5049.14 4933.12 124.46 o 5 5 1 34336.37 33995.16 913.68 o 6 5 1 9428.21 9284.69 461.05 o 7 5 1 17018.19 17837.17 709.67 o 8 5 1 13636.89 13525.61 587.12 o 9 5 1 7587.83 7924.49 490.07 o 10 5 1 9159.85 9154.08 662.94 o 11 5 1 789.23 664.78 306.43 o -11 6 1 456.11 305.59 294.53 o -10 6 1 673.47 734.43 306.40 o -9 6 1 262.47 199.48 112.98 o -8 6 1 29351.38 30076.20 1465.93 o -7 6 1 704.31 674.13 122.31 o -6 6 1 1332.87 1228.75 91.93 o -5 6 1 3.28 70.74 35.89 o -4 6 1 2.74 3.38 34.45 o -3 6 1 79883.25 80661.31 1546.31 o -2 6 1 3098.98 3087.87 84.12 o -1 6 1 8550.62 8398.01 144.30 o 0 6 1 816.82 828.24 34.46 o 1 6 1 2181.72 2195.33 54.70 o 2 6 1 49038.86 49619.43 909.99 o 3 6 1 19848.78 20167.02 376.71 o 4 6 1 221.55 254.46 29.07 o 5 6 1 1456.30 1476.68 77.97 o 6 6 1 8567.53 8911.60 384.44 o 7 6 1 6879.58 6805.05 292.72 o 8 6 1 21040.55 21097.72 1124.79 o 9 6 1 2024.76 1648.97 233.08 o 10 6 1 1131.45 808.13 307.28 o -11 7 1 7112.24 6348.71 1357.50 o -10 7 1 7623.03 9170.73 692.49 o -9 7 1 963.29 840.81 274.40 o -8 7 1 2739.96 3085.48 222.38 o -7 7 1 33.74 109.21 78.38 o -6 7 1 42646.70 43928.87 1261.73 o -5 7 1 14856.61 15245.27 413.66 o -4 7 1 15482.41 15888.44 396.34 o -3 7 1 536.28 558.91 36.72 o -2 7 1 8167.01 8245.12 187.98 o -1 7 1 8149.44 8124.73 150.29 o 0 7 1 5574.94 5615.69 118.93 o 1 7 1 709.60 682.69 34.87 o 2 7 1 15458.31 15294.79 346.82 o 3 7 1 1656.15 1711.60 94.10 o 4 7 1 1786.27 1743.31 97.89 o 5 7 1 28506.07 29986.46 678.80 o 6 7 1 5594.96 5482.50 396.50 o 7 7 1 76.85 81.08 162.75 o 8 7 1 665.21 661.96 230.30 o 9 7 1 1265.55 1292.96 657.89 o 10 7 1 10076.72 9915.44 1292.82 o -10 8 1 462.00 50.01 306.82 o -9 8 1 1045.47 568.14 326.01 o -8 8 1 774.81 582.38 225.25 o -7 8 1 239.96 250.17 89.50 o -6 8 1 780.11 526.02 95.96 o -5 8 1 984.27 847.52 86.07 o -4 8 1 844.30 786.04 65.90 o -3 8 1 2642.71 2695.92 91.61 o -2 8 1 996.55 1026.43 49.49 o -1 8 1 194.65 187.90 28.63 o 0 8 1 5330.93 5453.50 145.45 o 1 8 1 3.02 39.64 35.89 o 2 8 1 229.77 275.96 55.22 o 3 8 1 1312.63 1428.29 95.35 o 4 8 1 38.79 18.81 49.63 o 5 8 1 4178.25 4579.20 209.31 o 6 8 1 29.19 -29.93 80.33 o 7 8 1 1.30 -63.81 161.50 o 8 8 1 9.92 -7.93 185.29 o 9 8 1 82.11 44.21 211.49 o 10 8 1 311.18 295.07 316.83 o -10 9 1 7960.15 7567.32 966.38 o -9 9 1 1247.10 877.92 673.49 o -8 9 1 131.74 112.58 189.03 o -7 9 1 1263.46 1403.73 340.35 o -6 9 1 22422.68 22908.33 1193.43 o -5 9 1 17510.68 17515.82 694.41 o -4 9 1 19087.30 19215.25 621.34 o -3 9 1 10290.33 10639.32 295.73 o -2 9 1 2188.16 1968.98 89.93 o -1 9 1 153.35 135.52 24.13 o 0 9 1 11331.08 12021.60 255.04 o 1 9 1 1007.77 967.73 69.36 o 2 9 1 31576.69 32483.94 756.26 o 3 9 1 693.14 681.91 69.39 o 4 9 1 11528.32 12434.08 416.35 o 5 9 1 37416.96 40309.58 1452.43 o 6 9 1 510.99 398.67 149.77 o 7 9 1 1106.47 987.40 251.08 o 8 9 1 105.64 187.15 219.61 o 9 9 1 758.42 547.78 276.86 o -9 10 1 1572.96 1348.75 359.15 o -8 10 1 18491.62 20845.51 2473.47 o -7 10 1 643.46 735.40 244.80 o -6 10 1 1178.25 1397.40 153.80 o -5 10 1 992.35 1051.38 119.03 o -4 10 1 180.80 170.14 70.24 o -3 10 1 28230.16 28917.36 900.64 o -2 10 1 4757.73 4657.89 182.32 o -1 10 1 1241.56 1175.22 96.95 o 0 10 1 715.12 727.35 89.90 o 1 10 1 2016.83 2014.44 115.15 o 2 10 1 27664.26 28549.04 841.47 o 3 10 1 22777.68 23579.18 766.34 o 4 10 1 746.50 534.20 80.23 o 5 10 1 2981.95 2769.94 209.98 o 6 10 1 2069.79 1727.21 279.45 o 7 10 1 6954.26 6832.66 679.84 o 8 10 1 12932.89 14616.55 1366.63 o -8 11 1 154.02 234.44 238.99 o -7 11 1 796.24 633.26 217.03 o -6 11 1 1002.03 701.71 157.79 o -5 11 1 3375.01 3094.63 230.64 o -4 11 1 2057.96 2160.31 170.60 o -3 11 1 1458.38 1401.65 137.05 o -2 11 1 5001.03 5051.96 307.53 o -1 11 1 6489.38 6577.11 347.00 o 0 11 1 22981.31 22546.00 911.68 o 1 11 1 42.70 -3.08 61.62 o 2 11 1 5079.47 5206.53 384.77 o 3 11 1 233.32 98.13 71.99 o 4 11 1 7007.76 6445.90 326.00 o 5 11 1 1714.79 1413.21 192.51 o 6 11 1 399.37 330.88 169.88 o 7 11 1 1418.47 1716.04 396.29 o 8 11 1 1432.56 1078.63 421.76 o -7 12 1 3104.05 2371.03 359.66 o -6 12 1 1172.09 859.15 354.85 o -5 12 1 3480.20 2732.27 277.16 o -4 12 1 598.38 737.87 154.42 o -3 12 1 3.76 266.37 112.56 o -2 12 1 1751.87 1519.94 203.95 o -1 12 1 1486.61 1666.38 143.60 o 0 12 1 2691.64 2439.96 429.96 o 1 12 1 900.25 975.30 267.19 o 2 12 1 284.18 215.13 113.86 o 3 12 1 396.59 373.18 150.16 o 4 12 1 70.83 50.80 135.23 o 5 12 1 902.44 332.93 156.70 o 6 12 1 214.03 197.35 223.96 o 7 12 1 320.46 -73.71 239.16 o -6 13 1 860.72 410.73 276.95 o -5 13 1 10757.29 11136.94 949.62 o -4 13 1 160.85 -59.42 166.48 o -3 13 1 7515.42 7340.37 674.57 o -2 13 1 6151.25 6228.91 602.94 o -1 13 1 1628.50 1059.24 517.75 o 0 13 1 42213.18 44180.34 1807.02 o 1 13 1 2408.06 1982.20 258.99 o 2 13 1 2660.49 2668.62 442.27 o 3 13 1 995.61 856.10 196.70 o 4 13 1 411.05 335.48 177.04 o 5 13 1 14072.58 13941.22 1433.93 o 6 13 1 2872.20 2836.28 523.34 o -5 14 1 48.71 361.43 268.32 o -4 14 1 170.07 -0.18 266.14 o -3 14 1 19389.76 19235.39 1944.90 o -2 14 1 920.13 348.75 424.15 o -1 14 1 3022.62 2664.04 784.68 o 0 14 1 149.01 425.27 210.93 o 1 14 1 5.82 -24.73 269.56 o 2 14 1 9645.46 9623.00 999.30 o 3 14 1 4199.25 2895.55 506.44 o 4 14 1 6.82 -52.39 220.11 o -2 15 1 1716.01 1276.42 355.03 o -1 15 1 3156.70 2670.41 502.40 o 0 15 1 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